(3S,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 696431
• 分子式: C13H21ClN4O2
• 平均质量: 300.78444
• 单一同位素质量: 300.13530361
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H21ClN4O2/c1-9-13(14)10(16-15-9)6-17-7-11(12(19)8-17)18-2-4-20-5-3-18/h11-12,19H,2-8H2,1H3,(H,15,16)/t11-,12-/m0/s1
• InChIKey: JMZNHKZPHJFQQH-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.609124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6063348
• LogD (pH = 7.4): -0.22179145
• Log P: -0.0677062
• 摩尔折射率: 78.3192 cm^3
• 极化性: 30.334728 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: 0.16
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 3